Information card for entry 4314816

Structure parameters

• Formula: C17 H11 N5 O3
• Calculated formula: C17 H11 N5 O3
• SMILES: n1(c[n+](cc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N.N(=O)(=O)[O-]
• Title of publication: Synthesis of a Zinc(II) Imidazolium Dicarboxylate Ligand Metal-Organic Framework (MOF): a Potential Precursor to MOF-Tethered N-Heterocyclic Carbene Compounds
• Authors of publication: Rachel S. Crees; Marcus L. Cole; Lyall R. Hanton; Christopher J. Sumby
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1712 - 1719
• a: 9.0944 ± 0.0009 Å
• b: 12.7988 ± 0.0013 Å
• c: 14.6289 ± 0.0014 Å
• α: 109.386 ± 0.006°
• β: 100.961 ± 0.006°
• γ: 97.844 ± 0.006°
• Cell volume: 1539.9 ± 0.3 ų
• Cell temperature: 363 ± 2 K
• Ambient diffraction temperature: 363 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No